# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1437945'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 Cl2 N9 O8.50 Ru'
_chemical_formula_weight         812.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8225(4)
_cell_length_b                   18.3578(7)
_cell_length_c                   32.9471(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6545.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28629
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            28629
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         30.00
_reflns_number_total             9235
_reflns_number_gt                4790
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'




_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
  w=1/[σ²(Fo²)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9235
_refine_ls_number_parameters     457
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C -0.1379(5) 0.4352(2) 0.83021(13) 0.0358(11) Uani 1 1 d . . .
H12 H -0.0923 0.4293 0.8065 0.043 Uiso 1 1 calc R . .
C13 C -0.2495(5) 0.4000(2) 0.83359(15) 0.0461(12) Uani 1 1 d . . .
H13 H -0.2782 0.3704 0.8127 0.055 Uiso 1 1 calc R . .
C14 C -0.3187(5) 0.4094(3) 0.86874(17) 0.0542(14) Uani 1 1 d . . .
H14 H -0.3964 0.3882 0.8712 0.065 Uiso 1 1 calc R . .
C15 C -0.2702(5) 0.4507(3) 0.89977(15) 0.0474(13) Uani 1 1 d . . .
H15 H -0.3134 0.4553 0.9240 0.057 Uiso 1 1 calc R . .
C16 C -0.1587(4) 0.4852(2) 0.89515(13) 0.0350(11) Uani 1 1 d . . .
C17 C -0.0990(4) 0.5305(2) 0.92635(13) 0.0357(11) Uani 1 1 d . . .
C18 C -0.1461(5) 0.5395(3) 0.96531(14) 0.0544(15) Uani 1 1 d . . .
H18 H -0.2213 0.5186 0.9725 0.065 Uiso 1 1 calc R . .
C19 C -0.0804(6) 0.5794(4) 0.99277(15) 0.0643(17) Uani 1 1 d . . .
H19 H -0.1116 0.5864 1.0188 0.077 Uiso 1 1 calc R . .
C20 C 0.0316(5) 0.6092(3) 0.98230(14) 0.0525(14) Uani 1 1 d . . .
H20 H 0.0781 0.6351 1.0012 0.063 Uiso 1 1 calc R . .
C21 C 0.0735(5) 0.5999(3) 0.94300(12) 0.0395(11) Uani 1 1 d . . .
H21 H 0.1489 0.6202 0.9356 0.047 Uiso 1 1 calc R . .
C32 C 0.1617(6) 0.4031(3) 0.89310(13) 0.0617(18) Uani 1 1 d . . .
H32 H 0.0854 0.3835 0.8861 0.074 Uiso 1 1 calc R . .
C33 C 0.2450(9) 0.3604(4) 0.91485(17) 0.106(3) Uani 1 1 d . . .
H33 H 0.2259 0.3123 0.9210 0.127 Uiso 1 1 calc R . .
C34 C 0.3540(10) 0.3895(6) 0.9269(2) 0.129(5) Uani 1 1 d . . .
H34 H 0.4091 0.3627 0.9426 0.154 Uiso 1 1 calc R . .
C35 C 0.3810(7) 0.4593(6) 0.91549(19) 0.113(4) Uani 1 1 d . . .
H35 H 0.4552 0.4798 0.9240 0.135 Uiso 1 1 calc R . .
C36 C 0.3005(5) 0.5015(4) 0.89124(15) 0.065(2) Uani 1 1 d . . .
C37 C 0.3226(5) 0.5741(4) 0.87545(17) 0.0607(18) Uani 1 1 d . . .
C38 C 0.4375(6) 0.6090(6) 0.8760(2) 0.092(3) Uani 1 1 d . . .
H38 H 0.5062 0.5857 0.8869 0.110 Uiso 1 1 calc R . .
C39 C 0.4477(7) 0.6763(7) 0.8606(3) 0.118(5) Uani 1 1 d . . .
H39 H 0.5218 0.7015 0.8629 0.142 Uiso 1 1 calc R . .
C40 C 0.3492(6) 0.7079(4) 0.84161(19) 0.081(2) Uani 1 1 d . . .
H40 H 0.3571 0.7535 0.8296 0.098 Uiso 1 1 calc R . .
C41 C 0.2373(5) 0.6711(3) 0.84034(15) 0.0513(14) Uani 1 1 d . . .
H41 H 0.1699 0.6929 0.8277 0.062 Uiso 1 1 calc R . .
C52 C -0.0525(4) 0.5962(2) 0.78195(11) 0.0272(9) Uani 1 1 d . . .
C53 C -0.1399(4) 0.6242(2) 0.75523(13) 0.0360(11) Uani 1 1 d . . .
H53 H -0.1384 0.6110 0.7280 0.043 Uiso 1 1 calc R . .
C54 C -0.2281(5) 0.6713(3) 0.76933(15) 0.0444(12) Uani 1 1 d . . .
H54 H -0.2875 0.6900 0.7518 0.053 Uiso 1 1 calc R . .
C55 C -0.2280(4) 0.6906(2) 0.80932(13) 0.0350(10) Uani 1 1 d . . .
H55 H -0.2867 0.7231 0.8191 0.042 Uiso 1 1 calc R . .
C56 C -0.1392(4) 0.6612(2) 0.83561(13) 0.0281(9) Uani 1 1 d . . .
C64 C -0.0296(5) 0.7337(3) 0.89087(14) 0.0455(13) Uani 1 1 d . . .
H64A H -0.0339 0.7809 0.8784 0.068 Uiso 1 1 calc R . .
H64B H 0.0452 0.7098 0.8827 0.068 Uiso 1 1 calc R . .
H64C H -0.0304 0.7390 0.9199 0.068 Uiso 1 1 calc R . .
C71 C 0.0438(4) 0.5465(2) 0.76799(12) 0.0286(9) Uani 1 1 d . . .
C74 C 0.0663(4) 0.5336(2) 0.72353(11) 0.0370(11) Uani 1 1 d . . .
H74A H 0.1485 0.5151 0.7197 0.056 Uiso 1 1 calc R . .
H74B H 0.0572 0.5786 0.7090 0.056 Uiso 1 1 calc R . .
H74C H 0.0076 0.4987 0.7135 0.056 Uiso 1 1 calc R . .
O1 O 0.5416(6) 0.8118(3) 0.9247(2) 0.0448(17) Uani 0.50 1 d PD . .
H1W H 0.615(3) 0.797(4) 0.929(3) 0.054 Uiso 0.50 1 d PD . .
H2W H 0.490(5) 0.781(4) 0.935(3) 0.054 Uiso 0.50 1 d PD . .
O71 O 0.1825(3) 0.83727(19) 0.75617(11) 0.0623(11) Uani 1 1 d . . .
O72 O -0.0239(4) 0.8686(2) 0.75358(13) 0.0748(12) Uani 1 1 d . . .
O73 O 0.0395(4) 0.7595(2) 0.78513(13) 0.0741(13) Uani 1 1 d . . .
O74 O 0.0813(3) 0.8715(2) 0.81611(10) 0.0648(11) Uani 1 1 d . . .
Cl8 Cl 0.41410(13) 0.65356(8) 0.98718(3) 0.0522(4) Uani 1 1 d D . .
O81 O 0.3333(7) 0.6841(5) 0.9569(2) 0.064(3) Uiso 0.518(7) 1 d PD . .
O82 O 0.3531(7) 0.6087(4) 1.0144(2) 0.097(3) Uiso 0.518(7) 1 d PD . .
O83 O 0.5204(5) 0.6180(4) 0.96738(19) 0.0408(19) Uiso 0.518(7) 1 d PD . .
O84 O 0.4718(6) 0.7173(3) 1.0089(2) 0.065(3) Uiso 0.518(7) 1 d PD . .
O85 O 0.3478(10) 0.7029(5) 0.9624(3) 0.090(5) Uiso 0.482(7) 1 d PD . .
O86 O 0.3462(7) 0.5795(3) 0.9840(2) 0.067(3) Uiso 0.482(7) 1 d PD . .
O87 O 0.4013(8) 0.6679(5) 1.03029(18) 0.077(3) Uiso 0.482(7) 1 d PD . .
O88 O 0.5373(6) 0.6407(6) 0.9747(3) 0.100(4) Uiso 0.482(7) 1 d PD . .
N11 N -0.0915(3) 0.47819(18) 0.86000(10) 0.0290(8) Uani 1 1 d . . .
N22 N 0.0083(3) 0.56240(19) 0.91498(9) 0.0308(8) Uani 1 1 d . . .
N31 N 0.1883(4) 0.4715(2) 0.88197(10) 0.0453(11) Uani 1 1 d . . .
N42 N 0.2241(3) 0.6046(2) 0.85693(10) 0.0402(10) Uani 1 1 d . . .
N51 N -0.0534(3) 0.61301(17) 0.82240(9) 0.0236(7) Uani 1 1 d . . .
N62 N -0.2397(4) 0.6784(2) 0.89723(11) 0.0426(10) Uani 1 1 d . . .
N63 N -0.2546(4) 0.7108(2) 0.93490(13) 0.0643(13) Uani 1 1 d . . .
H63A H -0.1966 0.7374 0.9448 0.077 Uiso 1 1 calc R . .
H63B H -0.3218 0.7042 0.9484 0.077 Uiso 1 1 calc R . .
N72 N 0.1065(3) 0.51679(18) 0.79696(9) 0.0265(8) Uani 1 1 d . . .
N73 N 0.2036(3) 0.47177(19) 0.78705(10) 0.0346(9) Uani 1 1 d . . .
H73A H 0.2214 0.4639 0.7620 0.041 Uiso 1 1 calc R . .
H73B H 0.2464 0.4515 0.8059 0.041 Uiso 1 1 calc R . .
Ru1 Ru 0.06467(3) 0.542331(18) 0.855760(9) 0.02435(10) Uani 1 1 d . . .
Cl7 Cl 0.06986(11) 0.83347(6) 0.77825(4) 0.0428(3) Uani 1 1 d . . .
C61 C -0.1389(4) 0.6888(2) 0.87775(12) 0.0306(10) Uani 1 1 d . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 N11 1.356(5) . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9300 . ?
C16 N11 1.374(5) . ?
C16 C17 1.472(6) . ?
C17 N22 1.354(6) . ?
C17 C18 1.391(6) . ?
C18 C19 1.365(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 N22 1.351(5) . ?
C21 H21 0.9300 . ?
C32 N31 1.340(7) . ?
C32 C33 1.393(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.367(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(9) . ?
C35 H35 0.9300 . ?
C36 N31 1.368(7) . ?
C36 C37 1.452(9) . ?
C37 N42 1.350(6) . ?
C37 C38 1.399(9) . ?
C38 C39 1.339(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(7) . ?
C40 H40 0.9300 . ?
C41 N42 1.344(7) . ?
C41 H41 0.9300 . ?
C52 N51 1.368(5) . ?
C52 C53 1.391(6) . ?
C52 C71 1.458(6) . ?
C53 C54 1.369(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.402(6) . ?
C55 H55 0.9300 . ?
C56 N51 1.353(5) . ?
C56 C61 1.480(6) . ?
C64 C61 1.504(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C71 N72 1.292(5) . ?
C71 C74 1.504(5) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
O1 H1W 0.85(2) . ?
O1 H2W 0.86(2) . ?
O71 Cl7 1.422(3) . ?
O72 Cl7 1.451(4) . ?
O73 Cl7 1.416(4) . ?
O74 Cl7 1.435(4) . ?
Cl8 O82 1.385(6) . ?
Cl8 O85 1.415(6) . ?
Cl8 O88 1.415(6) . ?
Cl8 O81 1.439(5) . ?
Cl8 O87 1.451(6) . ?
Cl8 O83 1.475(5) . ?
Cl8 O84 1.508(5) . ?
Cl8 O86 1.549(6) . ?
N11 Ru1 2.064(3) . ?
N22 Ru1 2.077(3) . ?
N31 Ru1 2.055(4) . ?
N42 Ru1 2.070(4) . ?
N51 Ru1 2.127(3) . ?
N62 C61 1.279(5) . ?
N62 N63 1.386(5) . ?
N63 H63A 0.8600 . ?
N63 H63B 0.8600 . ?
N72 N73 1.376(4) . ?
N72 Ru1 2.044(3) . ?
N73 H73A 0.8600 . ?
N73 H73B 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 C12 C13 122.7(4) . . ?
N11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 N11 121.1(4) . . ?
C15 C16 C17 124.7(4) . . ?
N11 C16 C17 114.1(4) . . ?
N22 C17 C18 121.2(5) . . ?
N22 C17 C16 115.3(4) . . ?
C18 C17 C16 123.4(5) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N22 C21 C20 122.2(5) . . ?
N22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N31 C32 C33 122.0(7) . . ?
N31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.5(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 118.3(7) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C36 122.5(9) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
N31 C36 C35 117.0(8) . . ?
N31 C36 C37 115.8(5) . . ?
C35 C36 C37 127.2(7) . . ?
N42 C37 C38 121.2(7) . . ?
N42 C37 C36 114.4(5) . . ?
C38 C37 C36 124.3(7) . . ?
C39 C38 C37 119.4(8) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.0(7) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 119.3(8) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
N42 C41 C40 121.5(6) . . ?
N42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
N51 C52 C53 121.9(4) . . ?
N51 C52 C71 117.0(3) . . ?
C53 C52 C71 121.1(4) . . ?
C54 C53 C52 119.5(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 119.8(4) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
N51 C56 C55 121.5(4) . . ?
N51 C56 C61 121.7(4) . . ?
C55 C56 C61 116.7(4) . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N72 C71 C52 114.0(3) . . ?
N72 C71 C74 124.6(4) . . ?
C52 C71 C74 121.5(4) . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H1W O1 H2W 110(4) . . ?
O85 Cl8 O88 114.6(5) . . ?
O82 Cl8 O81 113.0(5) . . ?
O85 Cl8 O87 113.6(5) . . ?
O88 Cl8 O87 113.9(5) . . ?
O82 Cl8 O83 113.2(4) . . ?
O82 Cl8 O84 110.6(4) . . ?
O81 Cl8 O84 106.2(4) . . ?
O83 Cl8 O84 103.3(4) . . ?
O85 Cl8 O86 106.4(5) . . ?
O88 Cl8 O86 106.3(5) . . ?
O87 Cl8 O86 100.4(4) . . ?
O81 Cl8 O83 109.9(4) . . ?
C12 N11 C16 117.9(4) . . ?
C12 N11 Ru1 125.9(3) . . ?
C16 N11 Ru1 115.9(3) . . ?
C21 N22 C17 118.7(4) . . ?
C21 N22 Ru1 125.4(3) . . ?
C17 N22 Ru1 115.8(3) . . ?
C32 N31 C36 120.4(5) . . ?
C32 N31 Ru1 124.7(4) . . ?
C36 N31 Ru1 114.7(4) . . ?
C41 N42 C37 118.4(5) . . ?
C41 N42 Ru1 125.6(3) . . ?
C37 N42 Ru1 115.9(4) . . ?
C56 N51 C52 117.8(3) . . ?
C56 N51 Ru1 130.1(3) . . ?
C52 N51 Ru1 111.1(3) . . ?
C61 N62 N63 118.9(4) . . ?
N62 N63 H63A 120.0 . . ?
N62 N63 H63B 120.0 . . ?
H63A N63 H63B 120.0 . . ?
C71 N72 N73 118.7(3) . . ?
C71 N72 Ru1 119.1(3) . . ?
N73 N72 Ru1 122.1(2) . . ?
N72 N73 H73A 120.0 . . ?
N72 N73 H73B 120.0 . . ?
H73A N73 H73B 120.0 . . ?
N72 Ru1 N31 96.25(13) . . ?
N72 Ru1 N11 96.58(13) . . ?
N31 Ru1 N11 98.25(17) . . ?
N72 Ru1 N42 87.69(13) . . ?
N31 Ru1 N42 78.43(19) . . ?
N11 Ru1 N42 174.89(13) . . ?
N72 Ru1 N22 174.88(14) . . ?
N31 Ru1 N22 84.76(13) . . ?
N11 Ru1 N22 78.31(14) . . ?
N42 Ru1 N22 97.43(14) . . ?
N72 Ru1 N51 77.49(13) . . ?
N31 Ru1 N51 173.64(13) . . ?
N11 Ru1 N51 83.74(12) . . ?
N42 Ru1 N51 99.98(15) . . ?
N22 Ru1 N51 101.57(13) . . ?
O73 Cl7 O71 109.1(2) . . ?
O73 Cl7 O74 110.4(2) . . ?
O71 Cl7 O74 110.3(2) . . ?
O73 Cl7 O72 110.7(3) . . ?
O71 Cl7 O72 106.9(3) . . ?
O74 Cl7 O72 109.3(2) . . ?
N62 C61 C56 114.7(4) . . ?
N62 C61 C64 127.5(4) . . ?
C56 C61 C64 117.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1W N63 0.85(2) 2.13(5) 2.901(8) 150(8) 1_655
O1 H2W O85 0.86(2) 2.29(2) 3.151(13) 177(9) .
O1 H2W O81 0.86(2) 2.56(3) 3.420(12) 175(9) .
N63 H63A O87 0.86 2.20 3.021(9) 160.8 3_467
N63 H63A O84 0.86 2.52 3.342(8) 161.2 3_467
N63 H63B O88 0.86 2.11 2.906(9) 154.4 1_455
N63 H63B O83 0.86 2.41 3.158(8) 145.5 1_455
N73 H73B O74 0.86 2.40 3.118(5) 141.8 7_655
N73 H73B N31 0.86 2.61 3.132(5) 120.2 .

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.110
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1437946'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H32 Cl2 N9 O9.50 Ru'
_chemical_formula_weight         878.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   9.2008(7)
_cell_length_b                   33.423(3)
_cell_length_c                   11.4925(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.999(7)
_cell_angle_gamma                90.00
_cell_volume                     3529.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12010
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1788
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            12010
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.2170
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7781
_reflns_number_gt                3477
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'





_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
  w=1/[σ²(Fo²)+(0.0192P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7781
_refine_ls_number_parameters     505
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33430(7) 0.12981(2) 0.61573(6) 0.0354(2) Uani 1 1 d . . .
N11 N 0.3595(6) 0.1879(2) 0.6691(6) 0.0376(18) Uani 1 1 d . . .
C12 C 0.4412(8) 0.2028(3) 0.7588(7) 0.041(2) Uani 1 1 d . . .
H12 H 0.4979 0.1853 0.8050 0.049 Uiso 1 1 calc R . .
C13 C 0.4445(9) 0.2437(3) 0.7855(7) 0.045(2) Uani 1 1 d . . .
H13 H 0.5026 0.2527 0.8488 0.055 Uiso 1 1 calc R . .
C14 C 0.3646(8) 0.2703(3) 0.7208(7) 0.047(2) Uani 1 1 d . . .
H14 H 0.3666 0.2974 0.7394 0.057 Uiso 1 1 calc R . .
C15 C 0.2779(8) 0.2562(3) 0.6243(7) 0.039(2) Uani 1 1 d . . .
C16 C 0.1910(9) 0.2814(3) 0.5493(8) 0.051(2) Uani 1 1 d . . .
H16 H 0.1905 0.3088 0.5634 0.062 Uiso 1 1 calc R . .
C17 C 0.1092(8) 0.2666(3) 0.4578(8) 0.048(2) Uani 1 1 d . . .
H17 H 0.0536 0.2839 0.4103 0.058 Uiso 1 1 calc R . .
C18 C 0.1074(8) 0.2246(3) 0.4334(7) 0.038(2) Uani 1 1 d . . .
C19 C 0.0271(8) 0.2061(3) 0.3399(7) 0.043(2) Uani 1 1 d . . .
H19 H -0.0320 0.2215 0.2893 0.052 Uiso 1 1 calc R . .
C20 C 0.0360(8) 0.1660(3) 0.3239(7) 0.042(2) Uani 1 1 d . . .
H20 H -0.0113 0.1541 0.2594 0.051 Uiso 1 1 calc R . .
C21 C 0.1164(8) 0.1428(3) 0.4045(7) 0.041(2) Uani 1 1 d . . .
H21 H 0.1162 0.1152 0.3949 0.049 Uiso 1 1 calc R . .
N22 N 0.1933(6) 0.1583(2) 0.4945(5) 0.0342(17) Uani 1 1 d . . .
C23 C 0.1913(7) 0.1983(3) 0.5077(7) 0.033(2) Uani 1 1 d . . .
C24 C 0.2748(7) 0.2145(3) 0.6036(7) 0.033(2) Uani 1 1 d . . .
N42 N 0.3076(7) 0.0738(2) 0.5463(6) 0.0371(17) Uani 1 1 d . . .
C41 C 0.2229(8) 0.0433(3) 0.5833(8) 0.044(2) Uani 1 1 d . . .
H41 H 0.1710 0.0472 0.6496 0.053 Uiso 1 1 calc R . .
C40 C 0.2103(10) 0.0061(3) 0.5254(9) 0.059(3) Uani 1 1 d . . .
H40 H 0.1494 -0.0137 0.5518 0.071 Uiso 1 1 calc R . .
C39 C 0.2913(10) -0.0001(3) 0.4281(9) 0.062(3) Uani 1 1 d . . .
H39 H 0.2868 -0.0247 0.3897 0.075 Uiso 1 1 calc R . .
C38 C 0.3789(9) 0.0303(3) 0.3883(8) 0.047(2) Uani 1 1 d . . .
C37 C 0.4667(10) 0.0277(3) 0.2882(8) 0.055(3) Uani 1 1 d . . .
H37 H 0.4659 0.0039 0.2461 0.066 Uiso 1 1 calc R . .
C36 C 0.5495(9) 0.0580(3) 0.2531(8) 0.052(3) Uani 1 1 d . . .
H36 H 0.6055 0.0545 0.1888 0.063 Uiso 1 1 calc R . .
C35 C 0.5528(8) 0.0959(3) 0.3137(7) 0.037(2) Uani 1 1 d . . .
C34 C 0.6311(8) 0.1290(3) 0.2800(7) 0.045(2) Uani 1 1 d . . .
H35 H 0.6835 0.1282 0.2130 0.055 Uiso 1 1 calc R . .
C33 C 0.6304(8) 0.1632(3) 0.3465(8) 0.047(2) Uani 1 1 d . . .
H33 H 0.6829 0.1856 0.3255 0.056 Uiso 1 1 calc R . .
C32 C 0.5497(8) 0.1637(3) 0.4463(7) 0.042(2) Uani 1 1 d . . .
H32 H 0.5487 0.1871 0.4903 0.050 Uiso 1 1 calc R . .
N31 N 0.4746(6) 0.1325(2) 0.4807(6) 0.0367(17) Uani 1 1 d . . .
C43 C 0.4712(8) 0.0986(3) 0.4144(7) 0.038(2) Uani 1 1 d . . .
C44 C 0.3864(8) 0.0663(3) 0.4506(7) 0.039(2) Uani 1 1 d . . .
N72 N 0.4789(7) 0.1079(2) 0.7387(6) 0.0416(18) Uani 1 1 d . . .
C71 C 0.4371(9) 0.1037(3) 0.8440(7) 0.040(2) Uani 1 1 d . . .
C56 C 0.2845(9) 0.1118(3) 0.8595(8) 0.042(2) Uani 1 1 d . . .
C55 C 0.2218(11) 0.1099(3) 0.9668(8) 0.056(3) Uani 1 1 d . . .
H55 H 0.2768 0.1017 1.0328 0.068 Uiso 1 1 calc R . .
C54 C 0.0781(10) 0.1200(3) 0.9745(8) 0.051(3) Uani 1 1 d . . .
H54 H 0.0358 0.1198 1.0462 0.062 Uiso 1 1 calc R . .
C53 C -0.0021(9) 0.1304(3) 0.8760(8) 0.050(2) Uani 1 1 d . . .
H53 H -0.0989 0.1380 0.8806 0.060 Uiso 1 1 calc R . .
C52 C 0.0615(9) 0.1297(3) 0.7680(7) 0.040(2) Uani 1 1 d . . .
C61 C -0.0370(8) 0.1361(3) 0.6642(7) 0.043(2) Uani 1 1 d . . .
C74 C 0.5384(9) 0.0917(3) 0.9468(8) 0.071(3) Uani 1 1 d . . .
H74A H 0.5302 0.0635 0.9602 0.106 Uiso 1 1 calc R . .
H74B H 0.5122 0.1060 1.0149 0.106 Uiso 1 1 calc R . .
H74C H 0.6369 0.0981 0.9300 0.106 Uiso 1 1 calc R . .
C64 C -0.1150(9) 0.1755(3) 0.6491(7) 0.054(3) Uani 1 1 d . . .
H64A H -0.1173 0.1833 0.5686 0.081 Uiso 1 1 calc R . .
H64B H -0.0646 0.1956 0.6955 0.081 Uiso 1 1 calc R . .
H64C H -0.2127 0.1729 0.6736 0.081 Uiso 1 1 calc R . .
N73 N 0.6217(7) 0.1014(2) 0.7183(6) 0.058(2) Uani 1 1 d . . .
H73A H 0.6818 0.0947 0.7747 0.069 Uiso 1 1 calc R . .
H73B H 0.6516 0.1041 0.6491 0.069 Uiso 1 1 calc R . .
N51 N 0.2050(7) 0.12232(18) 0.7599(6) 0.0339(17) Uani 1 1 d . . .
N62 N -0.0573(7) 0.1037(3) 0.6030(6) 0.053(2) Uani 1 1 d . . .
N63 N -0.1612(8) 0.1052(3) 0.5163(7) 0.077(3) Uani 1 1 d . . .
H63A H -0.2100 0.1268 0.5038 0.093 Uiso 1 1 calc R . .
H63B H -0.1787 0.0845 0.4733 0.093 Uiso 1 1 calc R . .
Cl7 Cl -0.0315(3) 0.04624(9) 0.2053(3) 0.0669(8) Uani 1 1 d . . .
Cl8 Cl 0.7103(2) 0.20820(8) 0.0283(2) 0.0507(6) Uani 1 1 d . . .
O71 O -0.0566(9) 0.0045(2) 0.2136(7) 0.101(3) Uani 1 1 d . . .
O72 O -0.0594(10) 0.0640(3) 0.3094(8) 0.134(4) Uani 1 1 d . . .
O73 O -0.1295(8) 0.0625(3) 0.1139(8) 0.131(4) Uani 1 1 d . . .
O74 O 0.1161(7) 0.0537(2) 0.1788(7) 0.098(3) Uani 1 1 d . . .
O81 O 0.5731(6) 0.1894(2) 0.0359(6) 0.079(2) Uani 1 1 d . . .
O82 O 0.8130(7) 0.1901(3) 0.1053(6) 0.104(3) Uani 1 1 d . . .
O83 O 0.7559(7) 0.2060(3) -0.0854(6) 0.117(4) Uani 1 1 d . . .
O84 O 0.6958(10) 0.2474(3) 0.0571(10) 0.161(5) Uani 1 1 d . . .
O1 O 0.8069(10) 0.0441(2) 0.8507(8) 0.094(3) Uani 1 1 d D . .
H1W H 0.799(14) 0.026(3) 0.905(8) 0.141 Uiso 1 1 d D . .
H2W H 0.865(12) 0.035(3) 0.800(8) 0.141 Uiso 1 1 d D . .
O2 O 0.299(2) 0.0101(6) 0.974(2) 0.140(7) Uiso 0.50 1 d PD . .
H3W H 0.376(16) 0.023(7) 0.96(2) 0.210 Uiso 0.50 1 d PD . .
H4W H 0.24(2) 0.022(7) 1.02(2) 0.210 Uiso 0.50 1 d PD . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N72 2.026(7) . ?
Ru1 N42 2.046(7) . ?
Ru1 N11 2.046(7) . ?
Ru1 N31 2.072(7) . ?
Ru1 N22 2.083(6) . ?
Ru1 N51 2.105(6) . ?
N11 C12 1.339(9) . ?
N11 C24 1.379(9) . ?
C12 C13 1.401(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.412(10) . ?
C14 H14 0.9300 . ?
C15 C24 1.413(11) . ?
C15 C16 1.423(10) . ?
C16 C17 1.355(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.433(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.413(10) . ?
C18 C23 1.424(10) . ?
C19 C20 1.356(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(10) . ?
C20 H20 0.9300 . ?
C21 N22 1.328(8) . ?
C21 H21 0.9300 . ?
N22 C23 1.344(9) . ?
C23 C24 1.418(10) . ?
N42 C41 1.363(9) . ?
N42 C44 1.372(9) . ?
C41 C40 1.412(11) . ?
C41 H41 0.9300 . ?
C40 C39 1.392(12) . ?
C40 H40 0.9300 . ?
C39 C38 1.391(12) . ?
C39 H39 0.9300 . ?
C38 C44 1.398(12) . ?
C38 C37 1.443(12) . ?
C37 C36 1.342(12) . ?
C37 H37 0.9300 . ?
C36 C35 1.445(11) . ?
C36 H36 0.9300 . ?
C35 C34 1.389(11) . ?
C35 C43 1.415(11) . ?
C34 C33 1.374(12) . ?
C34 H35 0.9300 . ?
C33 C32 1.398(11) . ?
C33 H33 0.9300 . ?
C32 N31 1.323(10) . ?
C32 H32 0.9300 . ?
N31 C43 1.365(10) . ?
C43 C44 1.409(11) . ?
N72 C71 1.296(9) . ?
N72 N73 1.364(8) . ?
C71 C56 1.451(10) . ?
C71 C74 1.519(10) . ?
C56 N51 1.371(9) . ?
C56 C55 1.390(11) . ?
C55 C54 1.372(11) . ?
C55 H55 0.9300 . ?
C54 C53 1.364(11) . ?
C54 H54 0.9300 . ?
C53 C52 1.400(11) . ?
C53 H53 0.9300 . ?
C52 N51 1.351(9) . ?
C52 C61 1.476(10) . ?
C61 N62 1.302(10) . ?
C61 C64 1.505(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N73 H73A 0.8600 . ?
N73 H73B 0.8600 . ?
N62 N63 1.345(9) . ?
N63 H63A 0.8600 . ?
N63 H63B 0.8600 . ?
Cl7 O72 1.371(7) . ?
Cl7 O71 1.418(7) . ?
Cl7 O74 1.430(7) . ?
Cl7 O73 1.455(7) . ?
Cl8 O84 1.361(9) . ?
Cl8 O83 1.396(7) . ?
Cl8 O82 1.397(6) . ?
Cl8 O81 1.417(6) . ?
O1 H1W 0.86(2) . ?
O1 H2W 0.86(2) . ?
O2 H3W 0.85(2) . ?
O2 H4W 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N72 Ru1 N42 90.1(3) . . ?
N72 Ru1 N11 94.2(2) . . ?
N42 Ru1 N11 174.5(3) . . ?
N72 Ru1 N31 97.2(3) . . ?
N42 Ru1 N31 79.4(3) . . ?
N11 Ru1 N31 96.8(3) . . ?
N72 Ru1 N22 174.0(3) . . ?
N42 Ru1 N22 95.8(3) . . ?
N11 Ru1 N22 79.8(2) . . ?
N31 Ru1 N22 82.5(2) . . ?
N72 Ru1 N51 77.6(3) . . ?
N42 Ru1 N51 97.9(3) . . ?
N11 Ru1 N51 86.4(2) . . ?
N31 Ru1 N51 174.2(3) . . ?
N22 Ru1 N51 102.9(2) . . ?
C12 N11 C24 117.4(7) . . ?
C12 N11 Ru1 129.3(6) . . ?
C24 N11 Ru1 113.3(5) . . ?
N11 C12 C13 122.4(8) . . ?
N11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 121.1(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.7(9) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C24 117.9(8) . . ?
C14 C15 C16 123.6(9) . . ?
C24 C15 C16 118.5(8) . . ?
C17 C16 C15 121.7(9) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C23 115.6(8) . . ?
C19 C18 C17 125.3(8) . . ?
C23 C18 C17 119.2(7) . . ?
C20 C19 C18 120.1(8) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.7(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N22 C21 C20 122.9(8) . . ?
N22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 N22 C23 117.8(7) . . ?
C21 N22 Ru1 129.0(6) . . ?
C23 N22 Ru1 113.0(5) . . ?
N22 C23 C24 117.2(7) . . ?
N22 C23 C18 123.8(7) . . ?
C24 C23 C18 119.0(8) . . ?
N11 C24 C15 122.5(7) . . ?
N11 C24 C23 116.5(8) . . ?
C15 C24 C23 120.9(7) . . ?
C41 N42 C44 116.7(8) . . ?
C41 N42 Ru1 128.4(6) . . ?
C44 N42 Ru1 114.9(6) . . ?
N42 C41 C40 123.0(8) . . ?
N42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C39 C40 C41 118.5(9) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C38 C39 C40 119.8(9) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C38 C44 118.3(9) . . ?
C39 C38 C37 125.1(9) . . ?
C44 C38 C37 116.6(8) . . ?
C36 C37 C38 122.9(10) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C36 C35 121.0(9) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C34 C35 C43 118.8(8) . . ?
C34 C35 C36 124.3(9) . . ?
C43 C35 C36 116.9(8) . . ?
C33 C34 C35 119.3(8) . . ?
C33 C34 H35 120.3 . . ?
C35 C34 H35 120.3 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N31 C32 C33 122.9(9) . . ?
N31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 N31 C43 119.0(7) . . ?
C32 N31 Ru1 127.9(6) . . ?
C43 N31 Ru1 112.6(5) . . ?
N31 C43 C44 118.0(8) . . ?
N31 C43 C35 120.8(8) . . ?
C44 C43 C35 121.2(8) . . ?
N42 C44 C38 123.6(8) . . ?
N42 C44 C43 114.9(8) . . ?
C38 C44 C43 121.4(8) . . ?
C71 N72 N73 118.5(7) . . ?
C71 N72 Ru1 118.4(6) . . ?
N73 N72 Ru1 122.7(5) . . ?
N72 C71 C56 115.5(8) . . ?
N72 C71 C74 123.7(8) . . ?
C56 C71 C74 120.8(7) . . ?
N51 C56 C55 121.7(8) . . ?
N51 C56 C71 115.0(7) . . ?
C55 C56 C71 123.3(9) . . ?
C54 C55 C56 119.4(9) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C53 C54 C55 119.4(8) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C53 C52 119.9(8) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
N51 C52 C53 121.3(8) . . ?
N51 C52 C61 122.2(7) . . ?
C53 C52 C61 116.5(8) . . ?
N62 C61 C52 112.4(8) . . ?
N62 C61 C64 127.8(8) . . ?
C52 C61 C64 119.3(8) . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N72 N73 H73A 120.0 . . ?
N72 N73 H73B 120.0 . . ?
H73A N73 H73B 120.0 . . ?
C52 N51 C56 118.0(7) . . ?
C52 N51 Ru1 128.8(5) . . ?
C56 N51 Ru1 112.9(5) . . ?
C61 N62 N63 116.4(8) . . ?
N62 N63 H63A 120.0 . . ?
N62 N63 H63B 120.0 . . ?
H63A N63 H63B 120.0 . . ?
O72 Cl7 O71 109.2(5) . . ?
O72 Cl7 O74 109.5(5) . . ?
O71 Cl7 O74 110.3(5) . . ?
O72 Cl7 O73 109.3(6) . . ?
O71 Cl7 O73 108.7(6) . . ?
O74 Cl7 O73 109.9(4) . . ?
O84 Cl8 O83 108.5(6) . . ?
O84 Cl8 O82 109.5(6) . . ?
O83 Cl8 O82 110.1(5) . . ?
O84 Cl8 O81 108.3(5) . . ?
O83 Cl8 O81 110.3(5) . . ?
O82 Cl8 O81 110.2(4) . . ?
H1W O1 H2W 109(3) . . ?
H3W O2 H4W 116(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N73 H73A O1 0.86 2.20 2.935(10) 143.4 .
N73 H73B N63 0.86 2.36 3.144(11) 151.5 1_655
N63 H63B O72 0.86 2.33 2.942(11) 128.1 .
O1 H1W O2 0.86(2) 2.09(5) 2.91(3) 159(12) 3_657
O1 H2W O71 0.86(2) 2.22(8) 2.940(10) 140(10) 3_656
O2 H4W O74 0.85(2) 2.47(7) 3.30(2) 168(28) 1_556

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.114
